CID 162918793

8-[(2s,3r,4s,5s)-4,5-dihydroxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Structural Information

Molecular Formula
C26H28O13
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O
InChI
InChI=1S/C26H28O13/c1-35-17-7-13(29)18-12(28)6-16(10-2-4-11(27)5-3-10)38-23(18)19(17)24-25(21(33)15(31)8-36-24)39-26-22(34)20(32)14(30)9-37-26/h2-7,14-15,20-22,24-27,29-34H,8-9H2,1H3/t14-,15+,20+,21+,22-,24+,25-,26+/m1/s1
InChIKey
RIXCWIXCRFKZGU-JTJVFGPOSA-N
Compound name
8-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.153 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.16028 227.9
[M+Na]+ 571.14222 234.4
[M-H]- 547.14572 225.7
[M+NH4]+ 566.18682 231.8
[M+K]+ 587.11616 234.5
[M+H-H2O]+ 531.15026 216.7
[M+HCOO]- 593.15120 233.9
[M+CH3COO]- 607.16685 245.9
[M+Na-2H]- 569.12767 252.6
[M]+ 548.15245 240.5
[M]- 548.15355 240.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.